(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

C20H16Cl2IN3O4S — CID 126196359

About (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 126196359) has the molecular formula C20H16Cl2IN3O4S and a molecular weight of 592.24 g/mol. Its IUPAC name is (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
• PubChem CID: 126196359
• Molecular Formula: C20H16Cl2IN3O4S
• Molecular Weight: 592.24 g/mol
• Exact Mass: 590.93
• IUPAC Name: (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
• SMILES: COc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H16Cl2IN3O4S/c1-10-24-20(26-25-10)31-17(19(27)28)7-11-5-15(23)18(16(6-11)29-2)30-9-12-3-4-13(21)8-14(12)22/h3-8H,9H2,1-2H3,(H,27,28)(H,24,25,26)/b17-7-
• InChIKey: KVKPCIQBJGBKSH-IDUWFGFVSA-N
• XLogP: 5.83
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.24
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?

The IUPAC name of (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 126196359) is (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

What is the SMILES notation for (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?

The canonical SMILES for (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is COc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?

The InChIKey is KVKPCIQBJGBKSH-IDUWFGFVSA-N. The full InChI is InChI=1S/C20H16Cl2IN3O4S/c1-10-24-20(26-25-10)31-17(19(27)28)7-11-5-15(23)18(16(6-11)29-2)30-9-12-3-4-13(21)8-14(12)22/h3-8H,9H2,1-2H3,(H,27,28)(H,24,25,26)/b17-7-.

What are the key properties of (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?

(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 592.24 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 126196359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).